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All results from a given calculation for KH (Potassium hydride)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBE1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-600.301299
Energy at 298.15K-600.302249
HF Energy-600.301299
Nuclear repulsion energy4.494907
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBE1PBE/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 985 985 423.55      

Unscaled Zero Point Vibrational Energy (zpe) 492.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 492.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-311+G(3df,2p)
B
3.42952

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 0.112
H2 0.000 0.000 -2.125

Atom - Atom Distances (Å)
  K1 H2
K12.2368
H22.2368

picture of Potassium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.423      
2 H -0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 7.695 7.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.047 0.000 0.000
y 0.000 -15.047 0.000
z 0.000 0.000 -29.399
Traceless
 xyz
x 7.176 0.000 0.000
y 0.000 7.176 0.000
z 0.000 0.000 -14.353
Polar
3z2-r2-28.705
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.768 0.000 0.000
y 0.000 6.768 0.000
z 0.000 0.000 10.623


<r2> (average value of r2) Å2
<r2> 17.139
(<r2>)1/2 4.140